2,6-Dichloro-4-methylnicotinonitrile

Introduction

CAS No. :	875-35-4	MDL No. :	MFCD00052633
Formula :	C7H4Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LSPMHHJCDSFAAY-UHFFFAOYSA-N
M.W :	187.03	Pubchem ID :	70131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.94
TPSA :	36.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.117 mg/ml ; 0.000624 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.0961 mg/ml ; 0.000514 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0347 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P272-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P333+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H312+H332-H315-H317-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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